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89978-52-9 molecular structure
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ethyl 2-bromopyridine-4-carboxylate

ChemBase ID: 13758
Molecular Formular: C8H8BrNO2
Molecular Mass: 230.05862
Monoisotopic Mass: 228.9738405
SMILES and InChIs

SMILES:
C(=O)(c1ccnc(c1)Br)OCC
Canonical SMILES:
CCOC(=O)c1ccnc(c1)Br
InChI:
InChI=1S/C8H8BrNO2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5H,2H2,1H3
InChIKey:
SBNQZJXLQLUESH-UHFFFAOYSA-N

Cite this record

CBID:13758 http://www.chembase.cn/molecule-13758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-bromopyridine-4-carboxylate
IUPAC Traditional name
ethyl 2-bromopyridine-4-carboxylate
Synonyms
Ethyl 2-bromoisonicotinate
CAS Number
89978-52-9
MDL Number
MFCD06205252
PubChem SID
160977065
PubChem CID
3847769

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.090132  LogD (pH = 7.4) 2.090133 
Log P 2.090133  Molar Refractivity 49.14 cm3
Polarizability 18.67734 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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